2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]isoindole-1,3-dione

C41H39N9O5 — CID 177197682

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 177197682) has the molecular formula C41H39N9O5 and a molecular weight of 737.82 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 177197682
• Molecular Formula: C41H39N9O5
• Molecular Weight: 737.82 g/mol
• Exact Mass: 737.31
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: Cc1c(-c2ccc3cnc(Nc4ccc(CCN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nc3c2)cnc2c1NCCO2
• InChI: InChI=1S/C41H39N9O5/c1-24-32(23-43-38-36(24)42-13-19-55-38)26-4-5-27-22-44-41(46-33(27)20-26)45-28-6-2-25(3-7-28)12-14-48-15-17-49(18-16-48)29-8-9-30-31(21-29)40(54)50(39(30)53)34-10-11-35(51)47-37(34)52/h2-9,20-23,34,42H,10-19H2,1H3,(H,44,45,46)(H,47,51,52)
• InChIKey: XCHJWFULGHITQW-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 161.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.82
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]isoindole-1,3-dione (CID 177197682) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]isoindole-1,3-dione is Cc1c(-c2ccc3cnc(Nc4ccc(CCN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nc3c2)cnc2c1NCCO2.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is XCHJWFULGHITQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N9O5/c1-24-32(23-43-38-36(24)42-13-19-55-38)26-4-5-27-22-44-41(46-33(27)20-26)45-28-6-2-25(3-7-28)12-14-48-15-17-49(18-16-48)29-8-9-30-31(21-29)40(54)50(39(30)53)34-10-11-35(51)47-37(34)52/h2-9,20-23,34,42H,10-19H2,1H3,(H,44,45,46)(H,47,51,52).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 737.82 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 177197682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).